(1S,2S,3S,4R,5R)-4-(hydroxymethyl)-5-(3-phenylpropylamino)cyclopentane-1,2,3-triol

C15H23NO4 — CID 177464578

IUPAC(1S,2S,3S,4R,5R)-4-(hydroxymethyl)-5-(3-phenylpropylamino)cyclopentane-1,2,3-triol
SMILESOC[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@@H]1NCCCc1ccccc1
InChIInChI=1S/C15H23NO4/c17-9-11-12(14(19)15(20)13(11)18)16-8-4-7-10-5-2-1-3-6-10/h1-3,5-6,11-20H,4,7-9H2/t11-,12+,13-,14-,15-/m0/s1
InChIKeyFLOOUOGABLTURF-AICCOOGYSA-N
MW281.35 g/mol
LogP-0.72
Rot. Bonds6

About (1S,2S,3S,4R,5R)-4-(hydroxymethyl)-5-(3-phenylpropylamino)cyclopentane-1,2,3-triol

(1S,2S,3S,4R,5R)-4-(hydroxymethyl)-5-(3-phenylpropylamino)cyclopentane-1,2,3-triol (PubChem CID 177464578) has the molecular formula C15H23NO4 and a molecular weight of 281.35 g/mol. Its IUPAC name is (1S,2S,3S,4R,5R)-4-(hydroxymethyl)-5-(3-phenylpropylamino)cyclopentane-1,2,3-triol.

Molecular Properties

Compound Name(1S,2S,3S,4R,5R)-4-(hydroxymethyl)-5-(3-phenylpropylamino)cyclopentane-1,2,3-triol
PubChem CID177464578
Molecular FormulaC15H23NO4
Molecular Weight281.35 g/mol
Exact Mass281.16
IUPAC Name(1S,2S,3S,4R,5R)-4-(hydroxymethyl)-5-(3-phenylpropylamino)cyclopentane-1,2,3-triol
SMILESOC[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@@H]1NCCCc1ccccc1
InChIInChI=1S/C15H23NO4/c17-9-11-12(14(19)15(20)13(11)18)16-8-4-7-10-5-2-1-3-6-10/h1-3,5-6,11-20H,4,7-9H2/t11-,12+,13-,14-,15-/m0/s1
InChIKeyFLOOUOGABLTURF-AICCOOGYSA-N
XLogP-0.72
TPSA92.95 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 5-0.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,4R,5R)-4-(hydroxymethyl)-5-(3-phenylpropylamino)cyclopentane-1,2,3-triol?
The IUPAC name of (1S,2S,3S,4R,5R)-4-(hydroxymethyl)-5-(3-phenylpropylamino)cyclopentane-1,2,3-triol (CID 177464578) is (1S,2S,3S,4R,5R)-4-(hydroxymethyl)-5-(3-phenylpropylamino)cyclopentane-1,2,3-triol.
What is the SMILES notation for (1S,2S,3S,4R,5R)-4-(hydroxymethyl)-5-(3-phenylpropylamino)cyclopentane-1,2,3-triol?
The canonical SMILES for (1S,2S,3S,4R,5R)-4-(hydroxymethyl)-5-(3-phenylpropylamino)cyclopentane-1,2,3-triol is OC[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@@H]1NCCCc1ccccc1.
What is the InChIKey of (1S,2S,3S,4R,5R)-4-(hydroxymethyl)-5-(3-phenylpropylamino)cyclopentane-1,2,3-triol?
The InChIKey is FLOOUOGABLTURF-AICCOOGYSA-N. The full InChI is InChI=1S/C15H23NO4/c17-9-11-12(14(19)15(20)13(11)18)16-8-4-7-10-5-2-1-3-6-10/h1-3,5-6,11-20H,4,7-9H2/t11-,12+,13-,14-,15-/m0/s1.
What are the key properties of (1S,2S,3S,4R,5R)-4-(hydroxymethyl)-5-(3-phenylpropylamino)cyclopentane-1,2,3-triol?
(1S,2S,3S,4R,5R)-4-(hydroxymethyl)-5-(3-phenylpropylamino)cyclopentane-1,2,3-triol has a molecular weight of 281.35 g/mol, XLogP of -0.72, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,4R,5R)-4-(hydroxymethyl)-5-(3-phenylpropylamino)cyclopentane-1,2,3-triol is sourced from PubChem (CID 177464578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).